(2R,3E,9aS)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-ol

C13H23NO — CID 135075674

IUPAC(2R,3E,9aS)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-ol
SMILESCC(C)/C=C1\CN2CCCC[C@H]2C[C@H]1O
InChIInChI=1S/C13H23NO/c1-10(2)7-11-9-14-6-4-3-5-12(14)8-13(11)15/h7,10,12-13,15H,3-6,8-9H2,1-2H3/b11-7+/t12-,13+/m0/s1
InChIKeyHTFACXCWMRXKPX-ACMJRCFVSA-N
MW209.33 g/mol
LogP2.19
Rot. Bonds1

About (2R,3E,9aS)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-ol

(2R,3E,9aS)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-ol (PubChem CID 135075674) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (2R,3E,9aS)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-ol.

Molecular Properties

Compound Name(2R,3E,9aS)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-ol
PubChem CID135075674
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(2R,3E,9aS)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-ol
SMILESCC(C)/C=C1\CN2CCCC[C@H]2C[C@H]1O
InChIInChI=1S/C13H23NO/c1-10(2)7-11-9-14-6-4-3-5-12(14)8-13(11)15/h7,10,12-13,15H,3-6,8-9H2,1-2H3/b11-7+/t12-,13+/m0/s1
InChIKeyHTFACXCWMRXKPX-ACMJRCFVSA-N
XLogP2.19
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,3E)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-1-ol
CID 177401033
(2E)-2-(2-methylpropylidene)cyclopentan-1-ol
CID 14568108
(1Z)-1-(2-methylpropylidene)-2-propan-2-ylcyclopentane
CID 140611088
2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 59036114
2,3-di(propan-2-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 58450035
1-cyclohexylazetidine;2-methylpropane
CID 178017193
[(2R,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane
CID 134999593
2-(1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl)propan-1-amine
CID 83906713
1-cyclohexylazocane
CID 23151203
1-cyclooctylpyrrolidine
CID 23277874
1-cyclooctylpiperidine
CID 89210756
(6Z,8S,8aS)-8-methyl-6-(2-methylpropylidene)-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 10987517

Frequently Asked Questions

What is the IUPAC name of (2R,3E,9aS)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-ol?
The IUPAC name of (2R,3E,9aS)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-ol (CID 135075674) is (2R,3E,9aS)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-ol.
What is the SMILES notation for (2R,3E,9aS)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-ol?
The canonical SMILES for (2R,3E,9aS)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-ol is CC(C)/C=C1\CN2CCCC[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3E,9aS)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-ol?
The InChIKey is HTFACXCWMRXKPX-ACMJRCFVSA-N. The full InChI is InChI=1S/C13H23NO/c1-10(2)7-11-9-14-6-4-3-5-12(14)8-13(11)15/h7,10,12-13,15H,3-6,8-9H2,1-2H3/b11-7+/t12-,13+/m0/s1.
What are the key properties of (2R,3E,9aS)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-ol?
(2R,3E,9aS)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-ol has a molecular weight of 209.33 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E,9aS)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-ol is sourced from PubChem (CID 135075674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).